4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide

C12H15N5S — CID 55038202

IUPAC4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1)c1nncn1C
InChIInChI=1S/C12H15N5S/c1-8(12-16-14-7-17(12)2)15-10-5-3-9(4-6-10)11(13)18/h3-8,15H,1-2H3,(H2,13,18)
InChIKeyOPCCJPKGMZAENY-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.62
Rot. Bonds4

About 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide

4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide (PubChem CID 55038202) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide
PubChem CID55038202
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1)c1nncn1C
InChIInChI=1S/C12H15N5S/c1-8(12-16-14-7-17(12)2)15-10-5-3-9(4-6-10)11(13)18/h3-8,15H,1-2H3,(H2,13,18)
InChIKeyOPCCJPKGMZAENY-UHFFFAOYSA-N
XLogP1.62
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-1,2,4-triazol-3-yl)ethylthiourea
CID 62116971
2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 104500536
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 102822486
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
4-(3-methylbutan-2-ylamino)benzenecarbothioamide
CID 43131463
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62117730
2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,5-diamine
CID 62118630
3-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276448
4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4,5-diamine
CID 82237287
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 62119574
2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
CID 55037646
N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77029668

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide (CID 55038202) is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide is CC(Nc1ccc(C(N)=S)cc1)c1nncn1C.
What is the InChIKey of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide?
The InChIKey is OPCCJPKGMZAENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-8(12-16-14-7-17(12)2)15-10-5-3-9(4-6-10)11(13)18/h3-8,15H,1-2H3,(H2,13,18).
What are the key properties of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide?
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide has a molecular weight of 261.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 55038202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).